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NCID-ZINC01684181

 MMsINC code: MMs02317662
Type: Neutral
Formula: C20H25ClN2O2
SMILES:   Clc1cc(N2CCN(CC2)CCc2cc(OC)c(OC)cc2)ccc1
InChI:   InChI=1/C20H25ClN2O2/c1-24-19-7-6-16(14-20(19)25-2)8-9-22-10-12-23(13-11-22)18-5-3-4-17(21)15-18/h3-7,14-15H,8-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.885 g/mol  logS: -4.02344  SlogP: 3.72187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291675  Sterimol/B1: 3.05923  Sterimol/B2: 3.18077  Sterimol/B3: 3.55005
  Sterimol/B4: 7.03177  Sterimol/L: 20.3187 
 
 Surface and Volume Properties
  Accessible surface: 655.032  Positive charged surface: 459.574  Negative charged surface: 195.458  Volume: 354.125
  Hydrophobic surface: 623.093  Hydrophilic surface: 31.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02317663
NCID-ZINC01684181